Optimization optical and radiation shielding properties via controlling the Hirshfeld topological constraints: A case study of carbonate-based crystals

Abstract

This work explores the potential of carbonate-based ceramics (CBC) as materials for optical and radiation shielding applications. The results reveal the distinctive behavior of various CBC materials in shielding γ-rays. At an intermediate energy of E = 0.5 MeV, SiO2 has a MAC value of 0.087, whereas the MAC values for the CBCs are as follows: (CMs, MAC (g/cm2)): (CaCO3, 0.088), (MgCO3, 0.087), (SrCO3, 0.086), (BaCO3, 0.096), (ZnCO3, 0.086), (CdCO3, 0.091), and (PbCO3, 0.145). Also, the effective atomic numbers (Zeff) found to range from 11.03 to 78.82. These values surpass those of silicon dioxide (SiO2), highlighting the superior γ-ray attenuation capabilities of CBC. The work also delves also into the optical properties of CBC materials, highlighting the interplay between density (2.61 < ρ < 6.72 g/cm3), band gap energy (2.680<Eg < 5.050 eV), and refractive index (1.99254 < n < 2.48905). Furthermore, the study delves into the impact of charge density within Hirshfeld voids on these properties, revealing that as the interatomic interactions increase: 2.1% < O⋯C<26.8%, 9.3% < O⋯O<26.3%, or 63.3% < O … A2⁺<86.4% (A = Ca, Mg, Sr, Ba, Zn, Cd) due to higher charge density, thus the LAC and n values may tune among the studied CBC. The fine-tuning of topological and charge density distributions within the crystal's voids offers a promising avenue to optimize these materials for enhanced radiation shielding effectiveness or optical properties. This interplay between crystal structure, composition, charge distribution, Hirshfeld topological constraints as key factors in determining their radiation attenuation and optical capabilities was explored.